3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 65 0 0 0 0 0 0 0999 V2000
0.1223 -2.2906 0.0446 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 1.1697 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 4.8107 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6404 -2.9785 0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4883 0.1876 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -1.0362 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 0.2051 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4682 -0.8469 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -1.0981 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6224 0.5097 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7278 1.3839 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4884 -1.8564 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7386 -1.5848 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 1.3758 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 1.9467 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1588 1.9808 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0173 -2.3605 1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9508 -2.3330 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3572 -1.8321 1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 -1.8021 -1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 1.7806 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 1.8126 -1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8807 3.0966 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9474 3.1307 -1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3085 3.6886 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0082 -3.3414 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9417 -3.3139 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6706 -2.3009 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 -2.2710 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 -2.5205 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4820 2.6187 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4117 2.6508 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -3.8181 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0041 3.0538 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4804 5.3639 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2856 -3.1813 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 1.4982 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 1.5582 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6683 -1.9996 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -1.9503 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8345 -1.6647 2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -1.6106 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 1.4498 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 1.5070 -2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1588 3.5265 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2448 3.5385 -1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4200 -3.7339 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3020 -3.6850 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1522 -2.4930 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2104 -2.4192 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9436 2.9324 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8185 2.9896 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2421 -4.5817 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8721 3.7064 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6189 5.7007 -1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1183 4.6712 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0851 6.2503 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2961 -3.5465 -0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3941 -2.2419 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7827 -3.9546 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 25 1 0 0 0 0
3 35 1 0 0 0 0
4 30 1 0 0 0 0
4 36 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 24 2 0 0 0 0
16 38 1 0 0 0 0
17 26 1 0 0 0 0
17 39 1 0 0 0 0
18 27 2 0 0 0 0
18 40 1 0 0 0 0
19 28 1 0 0 0 0
19 41 1 0 0 0 0
20 29 2 0 0 0 0
20 42 1 0 0 0 0
21 31 1 0 0 0 0
21 43 1 0 0 0 0
22 32 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
26 33 2 0 0 0 0
26 47 1 0 0 0 0
27 33 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
31 34 2 0 0 0 0
31 51 1 0 0 0 0
32 34 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5,6-bis(4-methoxyphenyl)-2,3-diphenylthieno[3,2-b]furan
4.2 InChI
InChI=1S/C32H24O3S/c1-33-25-17-13-22(14-18-25)28-30-32(36-31(28)24-15-19-26(34-2)20-16-24)27(21-9-5-3-6-10-21)29(35-30)23-11-7-4-8-12-23/h3-20H,1-2H3
4.3 InChIKey
LBJMFIDRSJIPEE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(SC3=C2OC(=C3C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=C(C=C6)OC
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
